[(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol

C22H18F4N4O — CID 90908386

IUPAC[(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol
SMILESCc1cc(C)nc(NC(O)c2cccc3[nH]c(-c4ccc(F)cc4C(F)(F)F)nc23)c1
InChIInChI=1S/C22H18F4N4O/c1-11-8-12(2)27-18(9-11)29-21(31)15-4-3-5-17-19(15)30-20(28-17)14-7-6-13(23)10-16(14)22(24,25)26/h3-10,21,31H,1-2H3,(H,27,29)(H,28,30)
InChIKeyXRTFXSCSLZCACW-UHFFFAOYSA-N
MW430.41 g/mol
LogP5.50
Rot. Bonds4

About [(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol

[(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol (PubChem CID 90908386) has the molecular formula C22H18F4N4O and a molecular weight of 430.41 g/mol. Its IUPAC name is [(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol.

Molecular Properties

Compound Name[(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol
PubChem CID90908386
Molecular FormulaC22H18F4N4O
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name[(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol
SMILESCc1cc(C)nc(NC(O)c2cccc3[nH]c(-c4ccc(F)cc4C(F)(F)F)nc23)c1
InChIInChI=1S/C22H18F4N4O/c1-11-8-12(2)27-18(9-11)29-21(31)15-4-3-5-17-19(15)30-20(28-17)14-7-6-13(23)10-16(14)22(24,25)26/h3-10,21,31H,1-2H3,(H,27,29)(H,28,30)
InChIKeyXRTFXSCSLZCACW-UHFFFAOYSA-N
XLogP5.50
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Mavatrep
CID 17751090
(R,S)-1-(6-((R)-3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)-5-(trifluoromethyl)pyridin-3-yl)ethanol
CID 11498092
(6-{(3R)-3-Methyl-4-[5-trifluoromethyl-7-(3,4,5-trifluoro-phenyl)-1H-benzoimidazol-2-yl]-piperazin-1-yl}-5-trifluoromethyl-pyridin-3-yl)-methanol
CID 11512668
1-(2,6-Difluorobenzyl)-2-(2,6-difluorophenyl)-4-hydroxymethylbenzimidazole
CID 492681
S)-(6-((R)-3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)-5-(trifluoromethyl)pyridin-3-yl)phenylmethanol
CID 11643221
2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 24758358
[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol
CID 24759035
1-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 24759039
2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 53344884
2-[2-[2-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 59007872
2-[2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 59008027
2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522773

Frequently Asked Questions

What is the IUPAC name of [(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol?
The IUPAC name of [(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol (CID 90908386) is [(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol.
What is the SMILES notation for [(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol?
The canonical SMILES for [(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol is Cc1cc(C)nc(NC(O)c2cccc3[nH]c(-c4ccc(F)cc4C(F)(F)F)nc23)c1.
What is the InChIKey of [(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol?
The InChIKey is XRTFXSCSLZCACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O/c1-11-8-12(2)27-18(9-11)29-21(31)15-4-3-5-17-19(15)30-20(28-17)14-7-6-13(23)10-16(14)22(24,25)26/h3-10,21,31H,1-2H3,(H,27,29)(H,28,30).
What are the key properties of [(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol?
[(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol has a molecular weight of 430.41 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol is sourced from PubChem (CID 90908386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).